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Theoretical density functional theory studies on interactions of small biologically active molecules with isolated heme group

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Theoretical density functional theory studies on interactions of small biologically active molecules with isolated heme group

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dc.contributor.author Rutkowska-Żbik, Dorota pl
dc.contributor.author Witko, Małgorzata pl
dc.contributor.author Stochel, Grażyna [SAP11011061] pl
dc.date.accessioned 2015-01-15T10:12:38Z
dc.date.available 2015-01-15T10:12:38Z
dc.date.issued 2007 pl
dc.identifier.issn 0192-8651 pl
dc.identifier.uri http://ruj.uj.edu.pl/xmlui/handle/item/2559
dc.language eng pl
dc.title Theoretical density functional theory studies on interactions of small biologically active molecules with isolated heme group pl
dc.type JournalArticle pl
dc.description.physical 825-831 pl
dc.abstract.en We present ab-initio density functional theory studies on the interactions of small biologically active molecules, namely NO, CO, O2, H2O, and NOmath image with the full-size heme group. Our results show that the small molecule–iron bond is the strongest in carbonyl and the weakest in nitrite system. Trans influence induced by NO binding to the five-coordinate heme complex is shown. Nitric oxide in the resulting complex might be described as NO−. The differences among the small ligands of XO type (CO, NO, O2), and their distant chemical behavior from H2O and NOmath image ligands in binding to the Fe(II) ion, are shown. Moreover, the role of the heme ring as a reservoir of electrons in the studied complexes is invoked. The analysis of the parameters defining the iron–histidine bond indicates that this bond is longer and weaker in nitrosyl and carbonyl complexes than in the other systems. Our findings support the proposed mechanism of soluble guanylate cyclase (sGC) activation and suggest that the first step of sGC activation by CO may be the same as during the activation by NO. Obtained results are then compared with the data concerning smaller model of the heme, the porphyrin complexes, available in the literature. pl
dc.subject.en bioinorganic chemistry pl
dc.subject.en heme pl
dc.subject.en density functional calculations pl
dc.subject.en ligand-binding pl
dc.subject.en nitric oxide pl
dc.description.volume 28 pl
dc.description.number 4 pl
dc.identifier.doi 10.1002/jcc.20598 pl
dc.identifier.eissn 1096-987X pl
dc.title.journal Journal of Computational Chemistry pl
dc.language.container eng pl
dc.affiliation Wydział Chemii : Zakład Chemii Nieorganicznej pl
dc.subtype Article pl


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